Solid-state electrolytes have the potential to dramatically improve safety and performance of state-of-the-art battery technology. The high energy density and long cycle life of lithium-ion batteries, for example, has led to their adoption in all manner of technologies, but serious safety concerns still exist due to their use of flammable organic solvent electrolytes. This is especially problematic for grid-scale storage, and transport applications including aircraft and automobiles.
Solid-state ionic electrolyte materials may be a viable non-flammable alternative to organic electrolytes. In addition, solid-state ionic electrolyte materials may enable novel device geometries to improve packing efficiency of the electrochemical cells. Furthermore, solid-state ionic electrolyte materials may potentially improve cycle life and allow the use of higher voltage cathodes. By suppressing dendrite formation, solid-state ionic state materials may allow the use of metal anodes, which could increase energy density considerably.
For this reason, a predictive modeling approach that formally includes the chemical and electrochemical driving force can be highly valuable. There is a need for methods and systems that would allow for high throughput computerized screening of candidate solid-state compounds associated with a thermodynamic chemical conditions present in electrochemical cells of interest.